Natural Product: NPC321202

Natural Product ID:  NPC321202
Common Name:   N-[3-(4-Aminobutylamino)Propyl]Acetamide
IUPAC Name:   N-[3-(4-aminobutylamino)propyl]acetamide
Synonyms:  
Molecular Formula:   C9H21N3O
Standard InCHIKey:  MQTAVJHICJWXBR-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)
Canonical SMILES:  NCCCCNCCCN=C(O)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[17668437]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[3757213]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT5093 Individual Protein Polyamine oxidase Homo sapiens Ki = 1370000 nM 2709384

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC321202 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9737 High Similarity NPC319114
0.8108 Intermediate Similarity NPC328698
0.7105 Intermediate Similarity NPC95589
0.7027 Intermediate Similarity NPC193536
0.7027 Intermediate Similarity NPC152949
0.7027 Intermediate Similarity NPC270175
0.6923 Remote Similarity NPC320889
0.6852 Remote Similarity NPC476537
0.6852 Remote Similarity NPC216415
0.6757 Remote Similarity NPC27675
0.6316 Remote Similarity NPC314510
0.6279 Remote Similarity NPC74599
0.6222 Remote Similarity NPC240230
0.6 Remote Similarity NPC326791
0.5962 Remote Similarity NPC110136
0.5814 Remote Similarity NPC328729
0.58 Remote Similarity NPC297220
0.5778 Remote Similarity NPC69179
0.575 Remote Similarity NPC232311
0.5738 Remote Similarity NPC262615
0.5676 Remote Similarity NPC119368
0.5652 Remote Similarity NPC473035
0.5636 Remote Similarity NPC321118
0.5636 Remote Similarity NPC316889

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC321202 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.8293 Intermediate Similarity NPD9227 Discontinued
0.7105 Intermediate Similarity NPD401 Approved
0.6923 Remote Similarity NPD1156 Clinical (unspecified phase)
0.6809 Remote Similarity NPD1154 Phase 3
0.6667 Remote Similarity NPD8613 Approved
0.6429 Remote Similarity NPD1155 Discontinued
0.6364 Remote Similarity NPD2707 Clinical (unspecified phase)
0.6341 Remote Similarity NPD2276 Clinical (unspecified phase)
0.6327 Remote Similarity NPD399 Approved
0.6327 Remote Similarity NPD400 Approved
0.6327 Remote Similarity NPD398 Approved
0.625 Remote Similarity NPD397 Phase 2
0.6087 Remote Similarity NPD2273 Clinical (unspecified phase)
0.5902 Remote Similarity NPD2703 Discontinued
0.5873 Remote Similarity NPD3213 Discontinued
0.5814 Remote Similarity NPD8556 Phase 3
0.575 Remote Similarity NPD9465 Approved
0.5745 Remote Similarity NPD1463 Clinical (unspecified phase)
0.5738 Remote Similarity NPD6438 Approved
0.5738 Remote Similarity NPD6437 Approved
0.5686 Remote Similarity NPD379 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   496
ChEMBL   CHEMBL176800
ZINC  

Physicochemical Properties

Molecular Weight:  187.17
ALogP:  -2.2838
MLogP:  2.01
XLogP:  0.04
# Rotatable Bonds:  11
Polar Surface Area:  70.64
# H-Bond Aceptor:  4
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  13

Download Data

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Similar NPs/Drugs